6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid

C23H42N3O5PS2 — CID 170585179

About 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid

6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid (PubChem CID 170585179) has the molecular formula C23H42N3O5PS2 and a molecular weight of 535.71 g/mol. Its IUPAC name is 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid.

Molecular Properties

• Compound Name: 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
• PubChem CID: 170585179
• Molecular Formula: C23H42N3O5PS2
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.23
• IUPAC Name: 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
• SMILES: NCCCCCSC1CC(=O)N(CC2CCC(C(=O)NCCCCCCOP(O)S)CC2)C1=O
• InChI: InChI=1S/C23H42N3O5PS2/c24-12-4-3-7-15-34-20-16-21(27)26(23(20)29)17-18-8-10-19(11-9-18)22(28)25-13-5-1-2-6-14-31-32(30)33/h18-20,30,33H,1-17,24H2,(H,25,28)
• InChIKey: VRMWXYXCQKMOTK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 121.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid?

The IUPAC name of 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid (CID 170585179) is 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid.

What is the SMILES notation for 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid?

The canonical SMILES for 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid is NCCCCCSC1CC(=O)N(CC2CCC(C(=O)NCCCCCCOP(O)S)CC2)C1=O.

What is the InChIKey of 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid?

The InChIKey is VRMWXYXCQKMOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N3O5PS2/c24-12-4-3-7-15-34-20-16-21(27)26(23(20)29)17-18-8-10-19(11-9-18)22(28)25-13-5-1-2-6-14-31-32(30)33/h18-20,30,33H,1-17,24H2,(H,25,28).

What are the key properties of 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid?

6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid has a molecular weight of 535.71 g/mol, XLogP of 3.62, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid is sourced from PubChem (CID 170585179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).